2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione

C21H22ClNO4 — CID 155592084

IUPAC2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC(C(=O)N3CCCC3)CC2=O)c(OC)c1
InChIInChI=1S/C21H22ClNO4/c1-3-6-13-9-15(22)19(18(10-13)27-2)20-16(24)11-14(12-17(20)25)21(26)23-7-4-5-8-23/h9-10,14,20H,4-5,7-8,11-12H2,1-2H3
InChIKeyDZSNWMKAFWUQFN-UHFFFAOYSA-N
MW387.86 g/mol
LogP2.97
Rot. Bonds3

About 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione

2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione (PubChem CID 155592084) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione
PubChem CID155592084
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC(C(=O)N3CCCC3)CC2=O)c(OC)c1
InChIInChI=1S/C21H22ClNO4/c1-3-6-13-9-15(22)19(18(10-13)27-2)20-16(24)11-14(12-17(20)25)21(26)23-7-4-5-8-23/h9-10,14,20H,4-5,7-8,11-12H2,1-2H3
InChIKeyDZSNWMKAFWUQFN-UHFFFAOYSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 155576381
9-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 155576408
4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N-methyl-3,5-dioxocyclohexane-1-carboxamide
CID 155591947
4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide
CID 155592040
4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide
CID 155592083
9-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3-difluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 156033789
4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N-ethyl-N-methyl-3,5-dioxocyclohexane-1-carboxamide
CID 156055180
7-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502283
4-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-1,2-diethylpyrazolidine-3,5-dione
CID 117948325
4-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-1-ethyl-2-methylpyrazolidine-3,5-dione
CID 117948326
4-(2-Chloro-6-ethoxy-4-prop-1-ynylphenyl)-1,2-dimethylpyrazolidine-3,5-dione
CID 117948345
4-(2-Chloro-6-ethoxy-4-prop-1-ynylphenyl)-1,2-diethylpyrazolidine-3,5-dione
CID 117948350

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione (CID 155592084) is 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione is CC#Cc1cc(Cl)c(C2C(=O)CC(C(=O)N3CCCC3)CC2=O)c(OC)c1.
What is the InChIKey of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione?
The InChIKey is DZSNWMKAFWUQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-3-6-13-9-15(22)19(18(10-13)27-2)20-16(24)11-14(12-17(20)25)21(26)23-7-4-5-8-23/h9-10,14,20H,4-5,7-8,11-12H2,1-2H3.
What are the key properties of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione?
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione has a molecular weight of 387.86 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 155592084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).